2-(cyclopropylmethyl)-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 636047
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C21H32N4O/c1-4-18-15(2)22-16(3)23-20(18)24-11-5-9-21(13-24)10-8-19(26)25(14-21)12-17-6-7-17/h17H,4-14H2,1-3H3
• InChIKey: NBLKJADGMZBMCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1263123
• LogD (pH = 7.4): 3.2854524
• Log P: 3.3716493
• 摩尔折射率: 105.2726 cm^3
• 极化性: 39.770535 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4